Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01070019
Common Name(2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid
Systematic Name10R,11S-epoxy-3,7,11-trimethyl-2E,6E-tridecadienoic acid
Synonyms(2E,6E)-(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoate;(2E,6E)-
(10R,11S)-10,11-Epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid;(2E,6E)-(10R,
11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate;(2E,6E)-10,11-Epoxy-3,7,
11-trimethyltridecadienoic acid;(2E,6E,10R,11S)-10,11-epoxy-3,7,11-
trimethyltrideca-2,6-dienoic acid
Exact Mass
266.1882 (neutral)    Calculate m/z:
FormulaC16H26O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassEpoxy fatty acids [FA0107]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
PubChem CID5459797
KEGG IDC04834
CHEBI ID15580
InChIKeyCZRJNVJQSPMQTQ-XKLQKUTNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/b12-7+,13-11+/t14-,16+/m1/s1
Click to highlight InChI
SMILES
C(=O)(O)/C=C(\C)/CC/C=C(\C)/CC[C@H]1O[C@@]1(C)CC
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings1Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
291.45Topological Polar
Surface Area
49.83Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP4.66Molar
Refractivity
78.21